Publications by authors named "Mark Mackey"

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Accurate Prediction of Drug Resistance for Intrinsically Disordered Protein Regions.
Audrius Kalpokas, Mark Mackey, Julien Michel

J Chem Theory Comput· December 2025

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Active Learning FEP Using 3D-QSAR for Prioritizing Bioisosteres in Medicinal Chemistry.
Venkata K Ramaswamy, Matthew Habgood, Mark D Mackey

ACS Med Chem Lett· June 2025

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Adaptive Lambda Scheduling: A Method for Computational Efficiency in Free Energy Perturbation Simulations.
Scott D Midgley, Sofia Bariami, Matthew Habgood, Mark Mackey

J Chem Inf Model· January 2025

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Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline.
Timothy S Chisholm, Mark Mackey, Christopher A Hunter

J Am Chem Soc· July 2023

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Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.
Joshua T Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A Mitchell, Trevor Gokey, Mark Mackey

J Chem Inf Model· November 2022

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Hybrid Alchemical Free Energy/Machine-Learning Methodology for the Computation of Hydration Free Energies.
Jenke Scheen, Wilson Wu, Antonia S J S Mey, Paolo Tosco, Mark Mackey

J Chem Inf Model· November 2020

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Assessment of Binding Affinity via Alchemical Free-Energy Calculations.
Maximilian Kuhn, Stuart Firth-Clark, Paolo Tosco, Antonia S J S Mey, Mark Mackey

J Chem Inf Model· June 2020

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Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein-Ligand Complexes.
Matthias R Bauer, Mark D Mackey

J Med Chem· March 2019

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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Uli Fechner, Chris de Graaf, Andrew E Torda, Stefan Güssregen, Andreas Evers, Mark Mackey

J Cheminform· April 2016

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The complexity and challenges of the International Classification of Diseases, Ninth Revision, Clinical Modification to International Classification of Diseases, 10th Revision, Clinical Modification transition in EDs.
Jacob Krive, Mahatkumar Patel, Lisa Gehm, Mark Mackey, Erik Kulstad

Am J Emerg Med· May 2015

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Footprinting molecular electrostatic potential surfaces for calculation of solvation energies.
Christian Solis Calero, Jochen Farwer, Eleanor J Gardiner, Christopher A Hunter, Mark Mackey

Phys Chem Chem Phys· November 2013

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The Aging Waistline: Impact of the Geriatric Obesity Epidemic on an Urban Emergency Department: Original Communication.
Heather M Prendergast, Ernest Waintraub, Brad Bunney, Lisa Gehm, Carissa Tyo, Mark Mackey

Int J Clin Med· May 2013

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Regionalization: getting the right care at the right time saves lives.
Michael Zappa, Sharon E Mace, Andrew I Bern, Andrew Asimos, Robert R Bass, Mark L Mackey

MGMA Connex· April 2013

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On the frontline: pediatric obesity in the emergency department.
Heather M Prendergast, Matthew Close, Brett Jones, Nicholas Furtado, E Bradshaw Bunney, Mark Mackey

J Natl Med Assoc· March 2012

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High content pharmacophores from molecular fields: a biologically relevant method for comparing and understanding ligands.
Timothy J Cheeseright, Mark D Mackey, Robert A Scoffin

Curr Comput Aided Drug Des· September 2011

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Better than random? The chemotype enrichment problem.
Mark D Mackey, James L Melville

J Chem Inf Model· May 2009

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Single and interactive effects of malathion, overwintered green frog tadpoles, and cyanobacteria on gray treefrog tadpoles.
Mark J Mackey, Michelle D Boone

Environ Toxicol Chem· March 2009

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FieldScreen: virtual screening using molecular fields. Application to the DUD data set.
Timothy J Cheeseright, Mark D Mackey, James L Melville, Jeremy G Vinter

J Chem Inf Model· November 2008

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Effects of temperature and perch diameter on arboreal locomotion in the snake Elaphe guttata.
Gary W Gerald, Mark J Mackey, Dennis L Claussen

J Exp Zool A Ecol Genet Physiol· March 2008

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Molecular field extrema as descriptors of biological activity: definition and validation.
Tim Cheeseright, Mark Mackey, Sally Rose, Andy Vinter

J Chem Inf Model· September 2006

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A new pyridazine series of GABAA alpha5 ligands.
Monique B van Niel, Kevin Wilson, Charles H Adkins, John R Atack, José L Castro, Mark M Mackey

J Med Chem· September 2005

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